Isodomoic acid B
PubChem CID: 6442550
Connections displayed (default: 10).
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| Compound Synonyms | Isodomoic acid B, 101977-25-7, (2S,3S,4S)-4-[(2E,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid, (-)-Isodomoic acid B, InChI=1/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-4+,9-5+/t10-,11+,13-/m0/s |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S,4S)-4-[(2E,5E)-6-carboxyhepta-2,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.3 |
| Molecular Formula | C15H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DDAJBUQQWFXHDM-HKHGPXCKSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -1.679 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.791 |
| Compound Name | Isodomoic acid B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 311.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 311.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.3541716 |
| Inchi | InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-4+,9-5+/t10-,11+,13-/m0/s1 |
| Smiles | C/C(=C\C/C=C(\C)/C(=O)O)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Melegueta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anacyclus Monanthos (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Arum Palaestinum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Astragalus Siculus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Corydalis Tashiroi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Guizotia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hakea Trifurcata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Mikania Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Otholobium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Prunus Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Raoulia Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Senecio Chionophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Terminalia Brachystemma (Plant) Rel Props:Source_db:cmaup_ingredients